Commit 22ec661f authored by Robin Hilgers's avatar Robin Hilgers
Browse files

Introduce more precise error-messages

parent 3d8da6b0
......@@ -424,6 +424,7 @@ MODULE m_chkmt
error = .TRUE.
IF (PRESENT(overlap)) overlap(i,k)=atoms%rmt(i)+atoms%rmt(k)-nearestNeighborDists(j,i)
WRITE(oUnit,240) i,k,nearestNeighborDists(j,i),atoms%rmt(i),atoms%rmt(k)
CALL juDFT_error("Overlapping MT-radii of two neighbours detected.",calledby ="chkmt")
END IF
END DO
IF (input%film) THEN
......@@ -444,6 +445,7 @@ MODULE m_chkmt
WRITE(oUnit,241) i ,na
IF (PRESENT(overlap)) overlap(0,i)=MAX(atoms%pos(3,iAtom)+atoms%rmt(i)-vacuum%dvac/2.,atoms%pos(3,iAtom)-atoms%rmt(i)+vacuum%dvac/2.)
WRITE(oUnit,*) atoms%pos(3,iAtom),atoms%rmt(i),vacuum%dvac/2.
CALL juDFT_error("MT is partly inside the vacuum.",calledby ="chkmt")
ENDIF
ENDIF
END DO
......
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